Intrinsic point defects and volume swelling in ZrSiO4 under irradiation

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dc.creatorPruneda, J. M.
dc.creatorArcher, T. D.
dc.creatorArtacho, Emilio
dc.date2004-04-19
dc.date.accessioned2026-07-07T02:57:41Z
dc.date.available2026-07-07T02:57:41Z
dc.descriptionThe effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were performed for a catalogue of intrinsic point defects, with different charge states and concentrations. The experimental evidence of a large anisotropic volume swelling in natural and artificially irradiated samples is used to select the subset of defects that give similar lattice swelling for the concentrations studied, namely interstitials of O and Si, and the anti-site Zr(Si), Calculated vibrational spectra for the interstitials show additional evidence for the presence of high concentrations of some of these defects in irradiated zircon.
dc.description9 pages, 7 (color) figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0404433
dc.identifierhttp://arxiv.org/abs/cond-mat/0404433
dc.identifierPhys. Rev. B 70, 104111 (2004)
dc.identifierdoi:10.1103/PhysRevB.70.104111
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/23768
dc.subjectMaterials Science
dc.titleIntrinsic point defects and volume swelling in ZrSiO4 under irradiation
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